2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid

C48H84O2 — CID 68536369

About 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid

2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid (PubChem CID 68536369) has the molecular formula C48H84O2 and a molecular weight of 693.20 g/mol. Its IUPAC name is 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid.

Molecular Properties

• Compound Name: 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid
• PubChem CID: 68536369
• Molecular Formula: C48H84O2
• Molecular Weight: 693.20 g/mol
• Exact Mass: 692.65
• IUPAC Name: 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid
• SMILES: CCCCCCCCC(CCCCCCCCC1CC[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3)C(=O)O
• InChI: InChI=1S/C48H84O2/c1-10-11-12-13-16-19-25-38(44(49)50)26-20-17-14-15-18-21-27-39-30-33-46(7)41-32-35-47(8)40(37(4)24-22-23-36(2)3)31-34-48(47,9)42(41)28-29-43(46)45(39,5)6/h23,37-40,43H,10-22,24-35H2,1-9H3,(H,49,50)/t37-,38?,39?,40-,43?,46-,47-,48+/m1/s1
• InChIKey: LJLSYNQCLMUQNV-NKKGAXLKSA-N
• XLogP: 15.31
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.20
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid?

The IUPAC name of 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid (CID 68536369) is 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid.

What is the SMILES notation for 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid?

The canonical SMILES for 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid is CCCCCCCCC(CCCCCCCCC1CC[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3)C(=O)O.

What is the InChIKey of 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid?

The InChIKey is LJLSYNQCLMUQNV-NKKGAXLKSA-N. The full InChI is InChI=1S/C48H84O2/c1-10-11-12-13-16-19-25-38(44(49)50)26-20-17-14-15-18-21-27-39-30-33-46(7)41-32-35-47(8)40(37(4)24-22-23-36(2)3)31-34-48(47,9)42(41)28-29-43(46)45(39,5)6/h23,37-40,43H,10-22,24-35H2,1-9H3,(H,49,50)/t37-,38?,39?,40-,43?,46-,47-,48+/m1/s1.

What are the key properties of 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid?

2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid has a molecular weight of 693.20 g/mol, XLogP of 15.31, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-octyl-10-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]decanoic acid is sourced from PubChem (CID 68536369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).